3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine

C20H32BrF3N2 — CID 90042076

IUPAC3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCCN(C(C)C)C(C)C.FC(F)(F)CN1CCC(c2ccc(Br)cc2)C1
InChIInChI=1S/C12H13BrF3N.C8H19N/c13-11-3-1-9(2-4-11)10-5-6-17(7-10)8-12(14,15)16;1-6-9(7(2)3)8(4)5/h1-4,10H,5-8H2;7-8H,6H2,1-5H3
InChIKeyMNFDMELIUAFEAK-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.93
Rot. Bonds5

About 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine

3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 90042076) has the molecular formula C20H32BrF3N2 and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine
PubChem CID90042076
Molecular FormulaC20H32BrF3N2
Molecular Weight437.39 g/mol
Exact Mass436.17
IUPAC Name3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCCN(C(C)C)C(C)C.FC(F)(F)CN1CCC(c2ccc(Br)cc2)C1
InChIInChI=1S/C12H13BrF3N.C8H19N/c13-11-3-1-9(2-4-11)10-5-6-17(7-10)8-12(14,15)16;1-6-9(7(2)3)8(4)5/h1-4,10H,5-8H2;7-8H,6H2,1-5H3
InChIKeyMNFDMELIUAFEAK-UHFFFAOYSA-N
XLogP5.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine (CID 90042076) is 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine is CCN(C(C)C)C(C)C.FC(F)(F)CN1CCC(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is MNFDMELIUAFEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N.C8H19N/c13-11-3-1-9(2-4-11)10-5-6-17(7-10)8-12(14,15)16;1-6-9(7(2)3)8(4)5/h1-4,10H,5-8H2;7-8H,6H2,1-5H3.
What are the key properties of 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine?
3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 437.39 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 90042076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).